ditert-butyl (2R)-2-(1-adamantyl)-2-aminopentanedioate

C23H39NO4 — CID 174557522

IUPACditert-butyl (2R)-2-(1-adamantyl)-2-aminopentanedioate
SMILESCC(C)(C)OC(=O)CC[C@](N)(C(=O)OC(C)(C)C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H39NO4/c1-20(2,3)27-18(25)7-8-23(24,19(26)28-21(4,5)6)22-12-15-9-16(13-22)11-17(10-15)14-22/h15-17H,7-14,24H2,1-6H3/t15?,16?,17?,22?,23-/m0/s1
InChIKeyZXUFNXSOXROAAQ-FPJYJELGSA-N
MW393.57 g/mol
LogP4.36
Rot. Bonds5

About ditert-butyl (2R)-2-(1-adamantyl)-2-aminopentanedioate

ditert-butyl (2R)-2-(1-adamantyl)-2-aminopentanedioate (PubChem CID 174557522) has the molecular formula C23H39NO4 and a molecular weight of 393.57 g/mol. Its IUPAC name is ditert-butyl (2R)-2-(1-adamantyl)-2-aminopentanedioate.

Molecular Properties

Compound Nameditert-butyl (2R)-2-(1-adamantyl)-2-aminopentanedioate
PubChem CID174557522
Molecular FormulaC23H39NO4
Molecular Weight393.57 g/mol
Exact Mass393.29
IUPAC Nameditert-butyl (2R)-2-(1-adamantyl)-2-aminopentanedioate
SMILESCC(C)(C)OC(=O)CC[C@](N)(C(=O)OC(C)(C)C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H39NO4/c1-20(2,3)27-18(25)7-8-23(24,19(26)28-21(4,5)6)22-12-15-9-16(13-22)11-17(10-15)14-22/h15-17H,7-14,24H2,1-6H3/t15?,16?,17?,22?,23-/m0/s1
InChIKeyZXUFNXSOXROAAQ-FPJYJELGSA-N
XLogP4.36
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.57
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-O-tert-butyl 5-O-methyl 2,2-diaminopentanedioate
CID 91491713
1-adamantyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 10947715
2-(1-adamantyl)pentan-2-yl 2,2-dimethylbutanoate
CID 59657146
3-[2-(1-adamantyl)propan-2-yloxy]-2-methyl-3-oxopropanoic acid
CID 170442801
ditert-butyl (2S)-2-amino-2-(2-nitrophenyl)pentanedioate
CID 175893805
2-(1-adamantyl)butan-2-yl 2-iodobutanoate
CID 134565470
ditert-butyl pentanedioate
CID 3016405
2-(1-adamantyl)propan-2-yl 2-methylbutanoate
CID 22964827
tert-butyl 2-amino-3-cyclopropyl-2-methylpropanoate
CID 90204397
1-O-tert-butyl 2-O-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] adamantane-1,2-dicarboxylate
CID 22239577
tert-butyl 2-amino-2-methylbutanoate
CID 57065148
acetic acid;1-tert-butyladamantane
CID 66772325

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2R)-2-(1-adamantyl)-2-aminopentanedioate?
The IUPAC name of ditert-butyl (2R)-2-(1-adamantyl)-2-aminopentanedioate (CID 174557522) is ditert-butyl (2R)-2-(1-adamantyl)-2-aminopentanedioate.
What is the SMILES notation for ditert-butyl (2R)-2-(1-adamantyl)-2-aminopentanedioate?
The canonical SMILES for ditert-butyl (2R)-2-(1-adamantyl)-2-aminopentanedioate is CC(C)(C)OC(=O)CC[C@](N)(C(=O)OC(C)(C)C)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of ditert-butyl (2R)-2-(1-adamantyl)-2-aminopentanedioate?
The InChIKey is ZXUFNXSOXROAAQ-FPJYJELGSA-N. The full InChI is InChI=1S/C23H39NO4/c1-20(2,3)27-18(25)7-8-23(24,19(26)28-21(4,5)6)22-12-15-9-16(13-22)11-17(10-15)14-22/h15-17H,7-14,24H2,1-6H3/t15?,16?,17?,22?,23-/m0/s1.
What are the key properties of ditert-butyl (2R)-2-(1-adamantyl)-2-aminopentanedioate?
ditert-butyl (2R)-2-(1-adamantyl)-2-aminopentanedioate has a molecular weight of 393.57 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2R)-2-(1-adamantyl)-2-aminopentanedioate is sourced from PubChem (CID 174557522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).